CID 59736947

849235-68-3

Structural Information

Molecular Formula
C17H14N4O2
SMILES
C1=CC(=CN=C1)C2=NC(=NC=C2)NCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H14N4O2/c22-16(23)13-5-3-12(4-6-13)10-20-17-19-9-7-15(21-17)14-2-1-8-18-11-14/h1-9,11H,10H2,(H,22,23)(H,19,20,21)
InChIKey
WTKURPVKNVDIFM-UHFFFAOYSA-N
Compound name
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

306.11166 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.118936 170.5
[M+Na]+ 329.100878 177.4
[M-H]- 305.104384 174.9
[M+NH4]+ 324.145483 179.3
[M+K]+ 345.074818 171.3
[M+H-H2O]+ 289.108920 159.2
[M+HCOO]- 351.109861 190.1
[M+CH3COO]- 365.125511 180.1
[M+Na-2H]- 327.086326 177.3
[M]+ 306.11111142 169.0
[M]- 306.11220858 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe